USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 194 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 GLN : amide:sc= -2.39 K(o=-5.8,f=-11!) USER MOD Set 1.2: A 27 HIS :FLIP no HD1:sc= -3.36 F(o=-7.4!,f=-5.8) USER MOD Set 2.1: A 15 CYS SG : rot 146:sc= -2 USER MOD Set 2.2: A 18 CYS SG : rot -47:sc= -0.425 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.69 K(o=-7.5,f=-8.1) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -3.4! C(o=-7.5!,f=-7.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.642 10.627 -5.689 1.00 0.00 N ATOM 125 CA PRO A 12 -8.968 10.077 -6.868 1.00 0.00 C ATOM 126 C PRO A 12 -7.930 9.021 -6.503 1.00 0.00 C ATOM 127 O PRO A 12 -7.603 8.152 -7.312 1.00 0.00 O ATOM 128 CB PRO A 12 -8.290 11.299 -7.492 1.00 0.00 C ATOM 129 CG PRO A 12 -8.096 12.244 -6.357 1.00 0.00 C ATOM 130 CD PRO A 12 -9.260 12.026 -5.432 1.00 0.00 C ATOM 0 HA PRO A 12 -9.665 9.571 -7.536 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.339 11.032 -7.952 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.909 11.740 -8.273 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.152 12.053 -5.847 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.065 13.275 -6.709 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.980 12.181 -4.390 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.079 12.712 -5.648 1.00 0.00 H new ATOM 138 N TYR A 13 -7.417 9.100 -5.281 1.00 0.00 N ATOM 139 CA TYR A 13 -6.415 8.152 -4.809 1.00 0.00 C ATOM 140 C TYR A 13 -7.075 6.900 -4.240 1.00 0.00 C ATOM 141 O TYR A 13 -7.576 6.904 -3.116 1.00 0.00 O ATOM 142 CB TYR A 13 -5.527 8.803 -3.747 1.00 0.00 C ATOM 143 CG TYR A 13 -5.020 10.173 -4.137 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.755 11.316 -3.847 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.806 10.324 -4.794 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.296 12.569 -4.202 1.00 0.00 C ATOM 147 CE2 TYR A 13 -3.338 11.574 -5.152 1.00 0.00 C ATOM 148 CZ TYR A 13 -4.087 12.693 -4.854 1.00 0.00 C ATOM 149 OH TYR A 13 -3.626 13.940 -5.209 1.00 0.00 O ATOM 0 H TYR A 13 -7.679 9.811 -4.598 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.798 7.860 -5.659 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.089 8.884 -2.816 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.675 8.152 -3.550 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.701 11.223 -3.335 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.217 9.450 -5.029 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.881 13.447 -3.970 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.391 11.674 -5.662 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.760 13.853 -5.659 1.00 0.00 H new ATOM 159 N LYS A 14 -7.069 5.828 -5.025 1.00 0.00 N ATOM 160 CA LYS A 14 -7.665 4.566 -4.601 1.00 0.00 C ATOM 161 C LYS A 14 -6.735 3.396 -4.907 1.00 0.00 C ATOM 162 O LYS A 14 -5.985 3.425 -5.883 1.00 0.00 O ATOM 163 CB LYS A 14 -9.012 4.356 -5.296 1.00 0.00 C ATOM 164 CG LYS A 14 -9.592 2.967 -5.090 1.00 0.00 C ATOM 165 CD LYS A 14 -10.392 2.883 -3.801 1.00 0.00 C ATOM 166 CE LYS A 14 -11.373 1.720 -3.828 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.625 2.068 -4.555 1.00 0.00 N ATOM 0 H LYS A 14 -6.658 5.808 -5.958 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.822 4.610 -3.523 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.722 5.096 -4.926 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.892 4.536 -6.364 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.232 2.710 -5.934 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.785 2.234 -5.067 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.712 2.767 -2.957 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.935 3.815 -3.647 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.903 0.860 -4.305 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.616 1.426 -2.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.267 1.250 -4.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.087 2.873 -4.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.397 2.324 -5.537 1.00 0.00 H new ATOM 181 N CYS A 15 -6.791 2.367 -4.069 1.00 0.00 N ATOM 182 CA CYS A 15 -5.956 1.186 -4.249 1.00 0.00 C ATOM 183 C CYS A 15 -6.680 0.128 -5.077 1.00 0.00 C ATOM 184 O CYS A 15 -7.781 -0.299 -4.730 1.00 0.00 O ATOM 185 CB CYS A 15 -5.559 0.604 -2.891 1.00 0.00 C ATOM 186 SG CYS A 15 -4.464 -0.848 -2.996 1.00 0.00 S ATOM 0 H CYS A 15 -7.407 2.327 -3.257 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.056 1.487 -4.785 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.062 1.379 -2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.463 0.326 -2.349 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.645 -0.848 -1.987 1.00 0.00 H new ATOM 191 N ASN A 16 -6.054 -0.289 -6.172 1.00 0.00 N ATOM 192 CA ASN A 16 -6.639 -1.297 -7.049 1.00 0.00 C ATOM 193 C ASN A 16 -6.252 -2.702 -6.598 1.00 0.00 C ATOM 194 O ASN A 16 -6.350 -3.659 -7.365 1.00 0.00 O ATOM 195 CB ASN A 16 -6.187 -1.070 -8.493 1.00 0.00 C ATOM 196 CG ASN A 16 -6.943 0.060 -9.165 1.00 0.00 C ATOM 197 OD1 ASN A 16 -6.615 1.233 -8.987 1.00 0.00 O ATOM 198 ND2 ASN A 16 -7.962 -0.290 -9.942 1.00 0.00 N ATOM 0 H ASN A 16 -5.142 0.055 -6.473 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.724 -1.204 -6.996 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.120 -0.848 -8.506 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.328 -1.988 -9.064 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.508 0.426 -10.420 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.198 -1.275 -10.061 1.00 0.00 H new ATOM 205 N GLU A 17 -5.812 -2.817 -5.349 1.00 0.00 N ATOM 206 CA GLU A 17 -5.410 -4.105 -4.796 1.00 0.00 C ATOM 207 C GLU A 17 -6.474 -4.644 -3.844 1.00 0.00 C ATOM 208 O GLU A 17 -6.873 -5.806 -3.935 1.00 0.00 O ATOM 209 CB GLU A 17 -4.073 -3.976 -4.064 1.00 0.00 C ATOM 210 CG GLU A 17 -3.016 -3.223 -4.855 1.00 0.00 C ATOM 211 CD GLU A 17 -2.799 -3.804 -6.239 1.00 0.00 C ATOM 212 OE1 GLU A 17 -2.446 -4.998 -6.332 1.00 0.00 O ATOM 213 OE2 GLU A 17 -2.982 -3.065 -7.229 1.00 0.00 O ATOM 0 H GLU A 17 -5.725 -2.034 -4.701 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.297 -4.807 -5.622 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.236 -3.466 -3.114 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.699 -4.973 -3.830 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.312 -2.178 -4.946 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.075 -3.241 -4.306 1.00 0.00 H new ATOM 220 N CYS A 18 -6.928 -3.793 -2.931 1.00 0.00 N ATOM 221 CA CYS A 18 -7.944 -4.183 -1.961 1.00 0.00 C ATOM 222 C CYS A 18 -9.207 -3.342 -2.128 1.00 0.00 C ATOM 223 O CYS A 18 -10.315 -3.872 -2.196 1.00 0.00 O ATOM 224 CB CYS A 18 -7.404 -4.033 -0.537 1.00 0.00 C ATOM 225 SG CYS A 18 -6.793 -2.363 -0.145 1.00 0.00 S ATOM 0 H CYS A 18 -6.608 -2.828 -2.842 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.198 -5.228 -2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.193 -4.294 0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.595 -4.748 -0.390 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.025 -1.945 -1.107 1.00 0.00 H new ATOM 230 N GLY A 19 -9.030 -2.025 -2.194 1.00 0.00 N ATOM 231 CA GLY A 19 -10.163 -1.132 -2.353 1.00 0.00 C ATOM 232 C GLY A 19 -10.169 -0.016 -1.328 1.00 0.00 C ATOM 233 O GLY A 19 -11.229 0.417 -0.876 1.00 0.00 O ATOM 0 H GLY A 19 -8.123 -1.562 -2.140 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -10.145 -0.702 -3.354 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.087 -1.704 -2.269 1.00 0.00 H new ATOM 237 N LYS A 20 -8.982 0.451 -0.956 1.00 0.00 N ATOM 238 CA LYS A 20 -8.853 1.524 0.023 1.00 0.00 C ATOM 239 C LYS A 20 -8.582 2.858 -0.664 1.00 0.00 C ATOM 240 O LYS A 20 -7.840 2.924 -1.644 1.00 0.00 O ATOM 241 CB LYS A 20 -7.726 1.208 1.010 1.00 0.00 C ATOM 242 CG LYS A 20 -8.151 0.293 2.145 1.00 0.00 C ATOM 243 CD LYS A 20 -7.273 0.481 3.371 1.00 0.00 C ATOM 244 CE LYS A 20 -7.870 -0.199 4.593 1.00 0.00 C ATOM 245 NZ LYS A 20 -6.850 -0.430 5.653 1.00 0.00 N ATOM 0 H LYS A 20 -8.094 0.103 -1.318 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.794 1.601 0.567 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.901 0.744 0.470 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.348 2.141 1.428 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.190 0.494 2.406 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.100 -0.745 1.816 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.281 0.074 3.175 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.148 1.545 3.570 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.676 0.416 4.993 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.311 -1.152 4.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.297 -0.895 6.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.093 -1.037 5.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.447 0.481 5.952 1.00 0.00 H new ATOM 259 N VAL A 21 -9.188 3.921 -0.143 1.00 0.00 N ATOM 260 CA VAL A 21 -9.010 5.254 -0.705 1.00 0.00 C ATOM 261 C VAL A 21 -8.181 6.135 0.223 1.00 0.00 C ATOM 262 O VAL A 21 -8.149 5.922 1.435 1.00 0.00 O ATOM 263 CB VAL A 21 -10.365 5.937 -0.969 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.186 7.144 -1.878 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.352 4.948 -1.570 1.00 0.00 C ATOM 0 H VAL A 21 -9.806 3.884 0.667 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.483 5.131 -1.651 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.769 6.285 -0.018 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.154 7.614 -2.054 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.515 7.860 -1.404 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.760 6.823 -2.829 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.304 5.448 -1.750 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.958 4.568 -2.512 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.503 4.119 -0.879 1.00 0.00 H new ATOM 275 N PHE A 22 -7.511 7.127 -0.355 1.00 0.00 N ATOM 276 CA PHE A 22 -6.680 8.041 0.420 1.00 0.00 C ATOM 277 C PHE A 22 -6.825 9.472 -0.090 1.00 0.00 C ATOM 278 O PHE A 22 -7.320 9.704 -1.193 1.00 0.00 O ATOM 279 CB PHE A 22 -5.214 7.611 0.356 1.00 0.00 C ATOM 280 CG PHE A 22 -4.983 6.197 0.810 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.082 5.144 -0.085 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.668 5.922 2.131 1.00 0.00 C ATOM 283 CE1 PHE A 22 -4.872 3.843 0.330 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.456 4.623 2.551 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.557 3.582 1.650 1.00 0.00 C ATOM 0 H PHE A 22 -7.527 7.318 -1.357 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.016 8.007 1.456 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.857 7.718 -0.668 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.619 8.284 0.973 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.326 5.342 -1.118 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.587 6.732 2.840 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.954 3.031 -0.377 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.211 4.422 3.584 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.390 2.566 1.976 1.00 0.00 H new ATOM 295 N THR A 23 -6.389 10.431 0.722 1.00 0.00 N ATOM 296 CA THR A 23 -6.471 11.839 0.355 1.00 0.00 C ATOM 297 C THR A 23 -5.218 12.286 -0.389 1.00 0.00 C ATOM 298 O THR A 23 -5.285 13.134 -1.279 1.00 0.00 O ATOM 299 CB THR A 23 -6.664 12.732 1.596 1.00 0.00 C ATOM 300 OG1 THR A 23 -6.683 14.110 1.208 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.552 12.500 2.608 1.00 0.00 C ATOM 0 H THR A 23 -5.976 10.257 1.638 1.00 0.00 H new ATOM 0 HA THR A 23 -7.336 11.946 -0.299 1.00 0.00 H new ATOM 0 HB THR A 23 -7.615 12.472 2.060 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.808 14.672 2.001 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.710 13.141 3.475 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.558 11.456 2.923 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.590 12.736 2.152 1.00 0.00 H new ATOM 309 N GLN A 24 -4.079 11.711 -0.021 1.00 0.00 N ATOM 310 CA GLN A 24 -2.811 12.052 -0.655 1.00 0.00 C ATOM 311 C GLN A 24 -2.157 10.816 -1.264 1.00 0.00 C ATOM 312 O GLN A 24 -2.307 9.707 -0.753 1.00 0.00 O ATOM 313 CB GLN A 24 -1.865 12.695 0.360 1.00 0.00 C ATOM 314 CG GLN A 24 -2.329 14.059 0.845 1.00 0.00 C ATOM 315 CD GLN A 24 -1.597 14.516 2.091 1.00 0.00 C ATOM 316 OE1 GLN A 24 -0.968 13.716 2.784 1.00 0.00 O ATOM 317 NE2 GLN A 24 -1.675 15.809 2.383 1.00 0.00 N ATOM 0 H GLN A 24 -4.007 11.006 0.713 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.014 12.765 -1.454 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.759 12.030 1.217 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.877 12.795 -0.089 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.181 14.792 0.052 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.399 14.023 1.050 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.207 16.437 1.781 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.202 16.175 3.210 1.00 0.00 H new ATOM 326 N ASN A 25 -1.432 11.015 -2.360 1.00 0.00 N ATOM 327 CA ASN A 25 -0.757 9.916 -3.040 1.00 0.00 C ATOM 328 C ASN A 25 0.214 9.209 -2.099 1.00 0.00 C ATOM 329 O ASN A 25 0.279 7.980 -2.067 1.00 0.00 O ATOM 330 CB ASN A 25 -0.007 10.433 -4.270 1.00 0.00 C ATOM 331 CG ASN A 25 0.494 9.310 -5.156 1.00 0.00 C ATOM 332 OD1 ASN A 25 -0.230 8.354 -5.435 1.00 0.00 O ATOM 333 ND2 ASN A 25 1.740 9.420 -5.604 1.00 0.00 N ATOM 0 H ASN A 25 -1.297 11.927 -2.796 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.514 9.199 -3.359 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -0.666 11.081 -4.848 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.838 11.042 -3.948 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.132 8.695 -6.204 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.305 10.230 -5.348 1.00 0.00 H new ATOM 340 N SER A 26 0.966 9.994 -1.334 1.00 0.00 N ATOM 341 CA SER A 26 1.936 9.444 -0.394 1.00 0.00 C ATOM 342 C SER A 26 1.320 8.310 0.420 1.00 0.00 C ATOM 343 O SER A 26 1.796 7.175 0.384 1.00 0.00 O ATOM 344 CB SER A 26 2.448 10.539 0.542 1.00 0.00 C ATOM 345 OG SER A 26 3.772 10.268 0.968 1.00 0.00 O ATOM 0 H SER A 26 0.922 11.013 -1.347 1.00 0.00 H new ATOM 0 HA SER A 26 2.773 9.044 -0.966 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.417 11.502 0.032 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.792 10.616 1.409 1.00 0.00 H new ATOM 0 HG SER A 26 4.077 10.984 1.564 1.00 0.00 H new ATOM 351 N HIS A 27 0.258 8.626 1.154 1.00 0.00 N ATOM 352 CA HIS A 27 -0.425 7.635 1.978 1.00 0.00 C ATOM 353 C HIS A 27 -0.751 6.386 1.166 1.00 0.00 C ATOM 354 O HIS A 27 -0.726 5.270 1.687 1.00 0.00 O ATOM 355 CB HIS A 27 -1.707 8.225 2.566 1.00 0.00 C ATOM 356 CG HIS A 27 -1.513 9.569 3.198 1.00 0.00 C ATOM 357 ND1 HIS A 27 -0.466 10.081 3.886 1.00 0.00 N flip ATOM 358 CD2 HIS A 27 -2.469 10.562 3.164 1.00 0.00 C flip ATOM 359 CE1 HIS A 27 -0.804 11.361 4.250 1.00 0.00 C flip ATOM 360 NE2 HIS A 27 -2.017 11.627 3.802 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.148 9.561 1.195 1.00 0.00 H new ATOM 0 HA HIS A 27 0.242 7.354 2.793 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.454 8.308 1.777 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.106 7.536 3.311 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.436 10.482 2.690 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.179 12.040 4.811 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.520 12.506 3.927 1.00 0.00 H new ATOM 368 N LEU A 28 -1.058 6.580 -0.112 1.00 0.00 N ATOM 369 CA LEU A 28 -1.391 5.469 -0.997 1.00 0.00 C ATOM 370 C LEU A 28 -0.141 4.679 -1.372 1.00 0.00 C ATOM 371 O LEU A 28 -0.165 3.450 -1.425 1.00 0.00 O ATOM 372 CB LEU A 28 -2.079 5.986 -2.261 1.00 0.00 C ATOM 373 CG LEU A 28 -2.267 4.970 -3.387 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.107 3.795 -2.912 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.907 5.629 -4.600 1.00 0.00 C ATOM 0 H LEU A 28 -1.083 7.497 -0.559 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.073 4.805 -0.466 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.058 6.376 -1.984 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.500 6.824 -2.648 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.286 4.595 -3.678 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.230 3.082 -3.728 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.608 3.306 -2.075 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.086 4.153 -2.592 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.033 4.890 -5.391 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.881 6.034 -4.323 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.267 6.436 -4.956 1.00 0.00 H new ATOM 387 N ALA A 29 0.949 5.393 -1.629 1.00 0.00 N ATOM 388 CA ALA A 29 2.210 4.759 -1.995 1.00 0.00 C ATOM 389 C ALA A 29 2.715 3.856 -0.874 1.00 0.00 C ATOM 390 O ALA A 29 3.100 2.711 -1.113 1.00 0.00 O ATOM 391 CB ALA A 29 3.252 5.813 -2.336 1.00 0.00 C ATOM 0 H ALA A 29 0.985 6.412 -1.591 1.00 0.00 H new ATOM 0 HA ALA A 29 2.035 4.140 -2.875 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.188 5.325 -2.607 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.900 6.415 -3.174 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.416 6.456 -1.471 1.00 0.00 H new ATOM 397 N ARG A 30 2.711 4.378 0.348 1.00 0.00 N ATOM 398 CA ARG A 30 3.171 3.619 1.504 1.00 0.00 C ATOM 399 C ARG A 30 2.208 2.480 1.825 1.00 0.00 C ATOM 400 O ARG A 30 2.605 1.454 2.379 1.00 0.00 O ATOM 401 CB ARG A 30 3.314 4.537 2.720 1.00 0.00 C ATOM 402 CG ARG A 30 1.988 4.898 3.369 1.00 0.00 C ATOM 403 CD ARG A 30 2.128 6.100 4.290 1.00 0.00 C ATOM 404 NE ARG A 30 2.624 5.723 5.611 1.00 0.00 N ATOM 405 CZ ARG A 30 3.303 6.545 6.403 1.00 0.00 C ATOM 406 NH1 ARG A 30 3.565 7.784 6.010 1.00 0.00 N ATOM 407 NH2 ARG A 30 3.721 6.128 7.592 1.00 0.00 N ATOM 0 H ARG A 30 2.394 5.323 0.563 1.00 0.00 H new ATOM 0 HA ARG A 30 4.144 3.192 1.262 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.950 4.050 3.459 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.821 5.453 2.416 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.250 5.114 2.596 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.615 4.045 3.936 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.808 6.824 3.841 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.161 6.592 4.393 1.00 0.00 H new ATOM 0 HE ARG A 30 2.439 4.777 5.943 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.245 8.108 5.097 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.087 8.413 6.620 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.521 5.176 7.898 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.242 6.760 8.200 1.00 0.00 H new ATOM 421 N HIS A 31 0.940 2.667 1.473 1.00 0.00 N ATOM 422 CA HIS A 31 -0.080 1.654 1.723 1.00 0.00 C ATOM 423 C HIS A 31 0.139 0.432 0.837 1.00 0.00 C ATOM 424 O HIS A 31 0.243 -0.692 1.329 1.00 0.00 O ATOM 425 CB HIS A 31 -1.474 2.233 1.478 1.00 0.00 C ATOM 426 CG HIS A 31 -2.534 1.189 1.306 1.00 0.00 C ATOM 427 ND1 HIS A 31 -3.034 0.445 2.354 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.191 0.768 0.200 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.952 -0.390 1.900 1.00 0.00 C ATOM 430 NE2 HIS A 31 -4.066 -0.214 0.596 1.00 0.00 N ATOM 0 H HIS A 31 0.594 3.510 1.014 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.001 1.344 2.765 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.743 2.878 2.315 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.446 2.861 0.588 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.053 1.136 -0.806 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.513 -1.096 2.494 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.701 -0.725 -0.018 1.00 0.00 H new ATOM 438 N ARG A 32 0.208 0.659 -0.470 1.00 0.00 N ATOM 439 CA ARG A 32 0.412 -0.424 -1.425 1.00 0.00 C ATOM 440 C ARG A 32 1.424 -1.434 -0.891 1.00 0.00 C ATOM 441 O ARG A 32 1.371 -2.618 -1.228 1.00 0.00 O ATOM 442 CB ARG A 32 0.891 0.133 -2.766 1.00 0.00 C ATOM 443 CG ARG A 32 -0.158 0.961 -3.491 1.00 0.00 C ATOM 444 CD ARG A 32 0.219 1.188 -4.947 1.00 0.00 C ATOM 445 NE ARG A 32 -0.642 2.178 -5.587 1.00 0.00 N ATOM 446 CZ ARG A 32 -0.856 2.228 -6.897 1.00 0.00 C ATOM 447 NH1 ARG A 32 -0.275 1.349 -7.701 1.00 0.00 N ATOM 448 NH2 ARG A 32 -1.653 3.159 -7.405 1.00 0.00 N ATOM 0 H ARG A 32 0.126 1.584 -0.893 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.542 -0.932 -1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.776 0.748 -2.599 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.194 -0.695 -3.406 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.122 0.455 -3.438 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.274 1.922 -2.990 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.256 1.518 -5.006 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.153 0.245 -5.490 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.104 2.869 -4.996 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.338 0.632 -7.314 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.441 1.390 -8.707 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.102 3.837 -6.789 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.817 3.197 -8.411 1.00 0.00 H new ATOM 462 N ARG A 33 2.345 -0.959 -0.059 1.00 0.00 N ATOM 463 CA ARG A 33 3.370 -1.820 0.519 1.00 0.00 C ATOM 464 C ARG A 33 2.753 -3.096 1.083 1.00 0.00 C ATOM 465 O ARG A 33 3.267 -4.194 0.870 1.00 0.00 O ATOM 466 CB ARG A 33 4.128 -1.077 1.621 1.00 0.00 C ATOM 467 CG ARG A 33 5.084 -0.019 1.095 1.00 0.00 C ATOM 468 CD ARG A 33 6.295 -0.647 0.422 1.00 0.00 C ATOM 469 NE ARG A 33 7.065 -1.477 1.345 1.00 0.00 N ATOM 470 CZ ARG A 33 8.355 -1.750 1.187 1.00 0.00 C ATOM 471 NH1 ARG A 33 9.016 -1.261 0.146 1.00 0.00 N ATOM 472 NH2 ARG A 33 8.987 -2.512 2.070 1.00 0.00 N ATOM 0 H ARG A 33 2.402 0.018 0.230 1.00 0.00 H new ATOM 0 HA ARG A 33 4.068 -2.093 -0.272 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.409 -0.604 2.290 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.689 -1.799 2.215 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.563 0.622 0.384 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.412 0.617 1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.967 -1.253 -0.423 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.935 0.139 0.021 1.00 0.00 H new ATOM 0 HE ARG A 33 6.585 -1.869 2.156 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.533 -0.674 -0.535 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.007 -1.472 0.026 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.482 -2.889 2.872 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.978 -2.721 1.947 1.00 0.00 H new ATOM 486 N VAL A 34 1.647 -2.944 1.805 1.00 0.00 N ATOM 487 CA VAL A 34 0.959 -4.084 2.400 1.00 0.00 C ATOM 488 C VAL A 34 0.876 -5.248 1.420 1.00 0.00 C ATOM 489 O VAL A 34 0.933 -6.413 1.816 1.00 0.00 O ATOM 490 CB VAL A 34 -0.464 -3.707 2.853 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.422 -2.550 3.839 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.331 -3.362 1.652 1.00 0.00 C ATOM 0 H VAL A 34 1.208 -2.042 1.992 1.00 0.00 H new ATOM 0 HA VAL A 34 1.542 -4.386 3.270 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.905 -4.567 3.357 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.437 -2.298 4.148 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.162 -2.838 4.713 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.039 -1.684 3.364 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.333 -3.098 1.990 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.894 -2.518 1.118 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.388 -4.222 0.985 1.00 0.00 H new ATOM 502 N HIS A 35 0.743 -4.927 0.137 1.00 0.00 N ATOM 503 CA HIS A 35 0.654 -5.947 -0.902 1.00 0.00 C ATOM 504 C HIS A 35 2.038 -6.297 -1.440 1.00 0.00 C ATOM 505 O HIS A 35 2.323 -6.107 -2.623 1.00 0.00 O ATOM 506 CB HIS A 35 -0.243 -5.466 -2.043 1.00 0.00 C ATOM 507 CG HIS A 35 -1.583 -4.978 -1.587 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.642 -5.822 -1.326 1.00 0.00 N ATOM 509 CD2 HIS A 35 -2.034 -3.725 -1.343 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.687 -5.109 -0.944 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.343 -3.834 -0.945 1.00 0.00 N ATOM 0 H HIS A 35 0.694 -3.968 -0.208 1.00 0.00 H new ATOM 0 HA HIS A 35 0.218 -6.843 -0.460 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.264 -4.663 -2.579 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.385 -6.282 -2.751 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.469 -2.810 -1.443 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.657 -5.502 -0.677 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.952 -3.056 -0.691 1.00 0.00 H new